5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C48H48B3N — CID 167629406

About 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167629406) has the molecular formula C48H48B3N and a molecular weight of 671.36 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 167629406
• Molecular Formula: C48H48B3N
• Molecular Weight: 671.36 g/mol
• Exact Mass: 671.41
• IUPAC Name: 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)B(c1ccccc1)c1cc(C(C)(C)C)cc4c1N3c1c(cc(C(C)(C)C)cc1B4c1ccccc1)B2c1ccccc1
• InChI: InChI=1S/C48H48B3N/c1-46(2,3)31-25-37-43-38(26-31)50(35-21-15-11-16-22-35)40-28-33(48(7,8)9)30-42-45(40)52(43)44-39(49(37)34-19-13-10-14-20-34)27-32(47(4,5)6)29-41(44)51(42)36-23-17-12-18-24-36/h10-30H,1-9H3
• InChIKey: GOVPCGAXDQYUNO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.36
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 167629406) is 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)B(c1ccccc1)c1cc(C(C)(C)C)cc4c1N3c1c(cc(C(C)(C)C)cc1B4c1ccccc1)B2c1ccccc1.

What is the InChIKey of 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is GOVPCGAXDQYUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48B3N/c1-46(2,3)31-25-37-43-38(26-31)50(35-21-15-11-16-22-35)40-28-33(48(7,8)9)30-42-45(40)52(43)44-39(49(37)34-19-13-10-14-20-34)27-32(47(4,5)6)29-41(44)51(42)36-23-17-12-18-24-36/h10-30H,1-9H3.

What are the key properties of 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 671.36 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167629406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).